Dataset

Gardenin A; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003610 contains the MS2 mass spectrum of Gardenin A with the InChIkey MQBFFYQCZCKSBX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3
SMILES C(OC1=C(C(=C(C(=C1OC([H])([H])[H])OC([H])([H])[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])([H])([H])[H]
InChI Key MQBFFYQCZCKSBX-UHFFFAOYSA-N
Molecular Formula C21H22O9
Exact Mass 418.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003610
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 5-hydroxy-6,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    261859 PubChem
    14957355 PubChem: Thomson Pharma
    21187-73-5 ACToR
    24J0W87Z43 FDA SRS
    SCHEMBL1764114 SureChEMBL
    60025330 NMRShiftDB
    735266 eMolecules
    CHEMBL77705 ChEMBL
    FUJVOV CCDC
    J94.569B Nikkaji
    ZINC000001615112 ZINC
    LMPK12111493 LipidMaps
    DTXSID30175417 EPA CompTox Dashboard
    MCULE-6990234990 Mcule
    153263 BindingDB
    CB9195413 ChemicalBook
    The data in this table is sourced from UniChem at EBI.